N-({7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 376825
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: n12c(nnc1CCN(Cc1c(c(c(cc1)OC)C)C)CC2)CNC(=O)CCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCc2n(CC1)c(nn2)CNC(=O)CCc1cccnc1
• InChI: InChI=1S/C25H32N6O2/c1-18-19(2)22(33-3)8-7-21(18)17-30-12-10-23-28-29-24(31(23)14-13-30)16-27-25(32)9-6-20-5-4-11-26-15-20/h4-5,7-8,11,15H,6,9-10,12-14,16-17H2,1-3H3,(H,27,32)
• InChIKey: PYMNXVMVBUCKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({7-[(4-methoxy-2,3-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[7-(4-methoxy-2,3-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.181452
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6523267
• LogD (pH = 7.4): 1.1980513
• Log P: 1.8707134
• 摩尔折射率: 130.2942 cm^3
• 极化性: 49.016727 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.94
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7